ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate

C11H9ClF2N2O2 — CID 133107206

IUPACethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(CCl)c(C#N)c1C(F)F
InChIInChI=1S/C11H9ClF2N2O2/c1-2-18-11(17)9-8(10(13)14)7(4-15)6(3-12)5-16-9/h5,10H,2-3H2,1H3
InChIKeyMWVPTMQBLRLPEW-UHFFFAOYSA-N
MW274.65 g/mol
LogP2.81
Rot. Bonds4

About ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate

ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate (PubChem CID 133107206) has the molecular formula C11H9ClF2N2O2 and a molecular weight of 274.65 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate
PubChem CID133107206
Molecular FormulaC11H9ClF2N2O2
Molecular Weight274.65 g/mol
Exact Mass274.03
IUPAC Nameethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(CCl)c(C#N)c1C(F)F
InChIInChI=1S/C11H9ClF2N2O2/c1-2-18-11(17)9-8(10(13)14)7(4-15)6(3-12)5-16-9/h5,10H,2-3H2,1H3
InChIKeyMWVPTMQBLRLPEW-UHFFFAOYSA-N
XLogP2.81
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.65
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-cyano-3-(difluoromethyl)-5-methoxypyridine-2-carboxylate
CID 134685125
ethyl 4-cyano-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133106098
ethyl 2-[6-(chloromethyl)-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 133106349
ethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate
CID 133107217
ethyl 3-chloro-5-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134685274
ethyl 3-bromo-4-cyano-5-(difluoromethyl)pyridine-2-carboxylate
CID 134677909
ethyl 2-[4-(chloromethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134633310
ethyl 3-bromo-5-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134668069
ethyl 5-(bromomethyl)-3-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 133103884
ethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 133106560
ethyl 4-(bromomethyl)-3-cyano-5-(difluoromethyl)pyridine-2-carboxylate
CID 133107850
ethyl 5-(bromomethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate
CID 133100568

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate (CID 133107206) is ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1ncc(CCl)c(C#N)c1C(F)F.
What is the InChIKey of ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate?
The InChIKey is MWVPTMQBLRLPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N2O2/c1-2-18-11(17)9-8(10(13)14)7(4-15)6(3-12)5-16-9/h5,10H,2-3H2,1H3.
What are the key properties of ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate?
ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate has a molecular weight of 274.65 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 133107206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).